[Pw_forum] can one do hybrid calculations with smearing

[Nicola Marzari]

On 08/05/2014 16:49, Ari P Seitsonen wrote:
>
> Dear Rajdeep Banerjee,
>
>    Some smearing schemes lead to negative occupation numbers. If you are
> using this only for the DOS in a semi-conductor, you could as well use
> the Fermi-Dirac broadening scheme (or Gaussian).


Yep - as a side note the "mv" was made to have only states below the fermi
energy go negative, as opposed to having states both above and below the
fermi energy negative. This way, hopefully, charge densities should
always be postive (a molecule falling on a surface would have a lumo
that gets "negatively" filled in "mp", but "positively" filled in "mv").

				nicola

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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL